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Rb5Na6Tl

Alexandria ALEX

Alex-ID: agm006136152 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Na6Tl
Alex-ID
agm006136152
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
680.46
ų
Cell a
12.4078
Å
Cell b
8.0010
Å
Cell c
8.0789
Å
α angle
60.32
°
β angle
83.88
°
γ angle
77.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Na6Tl
Na
6.00 · 50.0%
Tl
1.00 · 8.3%
Rb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
0.0578
eV/atom
Corrected total energy
-14.4253
eV
Raw total energy
-14.4253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.1694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Na5Tl2 Rb Na

Computed at

2023-09-01 23:27:05.626391

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136152).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006136152
data_agm006136152
_cell_length_a     12.40775
_cell_length_b     8.00102
_cell_length_c     8.07894
_cell_angle_alpha  60.31852
_cell_angle_beta   83.88073
_cell_angle_gamma  77.56857
_cell_volume       680.46315
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.77793 0.81295 1.00000 1.00000
  Na2 Na 0.78378 0.07019 0.25695 1.00000
  Na3 Na 0.21622 0.67286 0.25695 1.00000
  Na4 Na 0.21622 0.92981 0.74305 1.00000
  Na5 Na 0.78378 0.32714 0.74305 1.00000
  Na6 Na 0.22207 0.18705 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.17581 0.64839 1.00000
  Rb2 Rb 1.00000 0.66433 0.67135 1.00000
  Rb3 Rb 0.00000 0.33567 0.32865 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.82419 0.35161 1.00000
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